1-but-2-enoxy-3-chloro-2-methylpropane

C8H15ClO — CID 77022897

IUPAC1-but-2-enoxy-3-chloro-2-methylpropane
SMILESCC=CCOCC(C)CCl
InChIInChI=1S/C8H15ClO/c1-3-4-5-10-7-8(2)6-9/h3-4,8H,5-7H2,1-2H3
InChIKeyGUJANSGHRJBDPY-UHFFFAOYSA-N
MW162.66 g/mol
LogP2.45
Rot. Bonds5

About 1-but-2-enoxy-3-chloro-2-methylpropane

1-but-2-enoxy-3-chloro-2-methylpropane (PubChem CID 77022897) has the molecular formula C8H15ClO and a molecular weight of 162.66 g/mol. Its IUPAC name is 1-but-2-enoxy-3-chloro-2-methylpropane.

Molecular Properties

Compound Name1-but-2-enoxy-3-chloro-2-methylpropane
PubChem CID77022897
Molecular FormulaC8H15ClO
Molecular Weight162.66 g/mol
Exact Mass162.08
IUPAC Name1-but-2-enoxy-3-chloro-2-methylpropane
SMILESCC=CCOCC(C)CCl
InChIInChI=1S/C8H15ClO/c1-3-4-5-10-7-8(2)6-9/h3-4,8H,5-7H2,1-2H3
InChIKeyGUJANSGHRJBDPY-UHFFFAOYSA-N
XLogP2.45
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.66
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-enoxy-3-chloro-2-methylpropane?
The IUPAC name of 1-but-2-enoxy-3-chloro-2-methylpropane (CID 77022897) is 1-but-2-enoxy-3-chloro-2-methylpropane.
What is the SMILES notation for 1-but-2-enoxy-3-chloro-2-methylpropane?
The canonical SMILES for 1-but-2-enoxy-3-chloro-2-methylpropane is CC=CCOCC(C)CCl.
What is the InChIKey of 1-but-2-enoxy-3-chloro-2-methylpropane?
The InChIKey is GUJANSGHRJBDPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15ClO/c1-3-4-5-10-7-8(2)6-9/h3-4,8H,5-7H2,1-2H3.
What are the key properties of 1-but-2-enoxy-3-chloro-2-methylpropane?
1-but-2-enoxy-3-chloro-2-methylpropane has a molecular weight of 162.66 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-enoxy-3-chloro-2-methylpropane is sourced from PubChem (CID 77022897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).